==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-OCT-09 2WW5 . COMPND 2 MOLECULE: 1,4-BETA-N-ACETYLMURAMIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR I.PEREZ-DORADO,R.SANLES,J.A.HERMOSO,A.GONZALEZ,A.GARCIA,P.GA . 431 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23318.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 292 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 24.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 11 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 40 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 0 1 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 11 2 4 1 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 10 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 38 A A 0 0 165 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.4 39.3 -59.0 -6.1 2 39 A A + 0 0 57 1,-0.3 2,-0.2 9,-0.0 9,-0.0 0.673 360.0 61.0-128.3 -65.1 37.7 -60.3 -2.9 3 40 A A + 0 0 32 7,-0.0 2,-0.3 12,-0.0 -1,-0.3 -0.544 62.8 162.4 -80.0 138.5 35.6 -57.9 -0.7 4 41 A Y E -A 11 0A 128 7,-1.9 7,-3.3 -2,-0.2 2,-0.3 -0.995 39.8-104.0-154.6 154.7 32.4 -56.4 -2.3 5 42 A W E -A 10 0A 60 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.655 23.7-171.8 -78.3 135.6 29.1 -54.7 -1.7 6 43 A D E > -A 9 0A 93 3,-3.3 3,-2.0 -2,-0.3 2,-0.3 -0.800 62.6 -68.2-127.4 86.7 26.0 -56.8 -2.1 7 44 A G T 3 S- 0 0 64 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 -0.523 118.3 -12.6 62.7-126.2 23.1 -54.4 -1.9 8 45 A D T 3 S+ 0 0 58 -2,-0.3 32,-1.8 -3,-0.1 -1,-0.3 0.544 127.3 84.3 -78.4 -9.7 23.1 -53.0 1.7 9 46 A Y E < -AB 6 39A 79 -3,-2.0 -3,-3.3 30,-0.2 2,-0.5 -0.598 66.9-143.1-100.2 157.7 25.5 -55.8 2.8 10 47 A Y E -A 5 0A 18 28,-0.5 8,-3.0 8,-0.3 2,-0.6 -0.980 4.0-153.2-125.0 124.8 29.3 -56.0 2.7 11 48 A V E -AC 4 17A 11 -7,-3.3 -7,-1.9 -2,-0.5 6,-0.2 -0.875 22.0-147.0 -99.2 118.2 31.2 -59.2 2.0 12 49 A K - 0 0 57 4,-2.4 -8,-0.1 -2,-0.6 -1,-0.0 0.023 37.6 -78.1 -77.0-177.1 34.7 -59.0 3.5 13 50 A D S S+ 0 0 141 -10,-0.1 -1,-0.1 2,-0.1 -2,-0.0 0.878 123.2 52.3 -50.1 -45.8 38.0 -60.5 2.3 14 51 A D S S- 0 0 92 2,-0.1 0, 0.0 1,-0.1 0, 0.0 -0.003 114.4 -91.5 -69.8-171.2 36.8 -63.9 3.6 15 52 A G S S+ 0 0 77 -4,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.480 91.7 108.0 -84.3 0.4 33.4 -65.2 2.5 16 53 A S - 0 0 56 1,-0.1 -4,-2.4 -5,-0.1 2,-0.3 -0.490 69.7-117.3 -93.2 146.9 31.6 -63.6 5.5 17 54 A K B -C 11 0A 128 -6,-0.2 -6,-0.2 -2,-0.2 -1,-0.1 -0.566 34.2-112.0 -76.8 136.4 29.2 -60.7 5.7 18 55 A A - 0 0 2 -8,-3.0 2,-0.3 -2,-0.3 -8,-0.3 -0.304 38.6-177.8 -60.6 149.7 30.3 -57.7 7.8 19 56 A Q - 0 0 125 15,-0.1 17,-0.2 -10,-0.1 16,-0.2 -0.938 58.3 -11.6-155.9 131.8 28.3 -57.1 11.1 20 57 A S S S+ 0 0 63 15,-1.6 2,-0.3 -2,-0.3 15,-0.2 0.898 106.8 104.5 44.7 56.0 28.5 -54.5 13.8 21 58 A E E S-D 34 0B 56 13,-2.0 13,-3.2 14,-0.1 2,-0.4 -0.993 72.5-108.7-162.2 153.6 31.8 -53.1 12.5 22 59 A W E -D 33 0B 74 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.707 34.8-171.0 -82.6 135.8 33.6 -50.3 10.6 23 60 A I E -D 32 0B 12 9,-2.9 9,-2.5 -2,-0.4 2,-0.5 -0.968 15.9-143.3-126.3 146.8 34.9 -51.3 7.2 24 61 A F E -D 31 0B 73 -2,-0.4 2,-0.7 7,-0.2 7,-0.2 -0.956 12.7-151.5-110.5 122.0 37.2 -49.3 4.9 25 62 A D E >> -D 30 0B 12 5,-2.8 4,-1.6 -2,-0.5 5,-1.5 -0.833 3.5-161.4 -95.4 115.9 36.4 -49.6 1.2 26 63 A N T 45S+ 0 0 113 -2,-0.7 -1,-0.1 2,-0.2 5,-0.0 0.715 88.6 58.6 -69.4 -22.7 39.6 -49.1 -0.9 27 64 A Y T 45S+ 0 0 187 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.942 119.9 27.3 -70.4 -48.8 37.6 -48.4 -4.1 28 65 A Y T 45S- 0 0 105 2,-0.2 -2,-0.2 0, 0.0 -1,-0.2 0.620 99.2-135.5 -83.8 -15.3 35.7 -45.4 -2.5 29 66 A K T <5 + 0 0 141 -4,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.933 66.4 119.3 53.5 48.9 38.6 -44.7 -0.1 30 67 A A E < -D 25 0B 10 -5,-1.5 -5,-2.8 26,-0.0 2,-0.3 -0.978 65.0-118.2-144.5 151.3 36.0 -44.2 2.5 31 68 A W E -D 24 0B 102 -2,-0.3 26,-2.2 -7,-0.2 2,-0.3 -0.672 27.3-173.3 -88.1 146.8 34.8 -45.7 5.9 32 69 A F E -D 23 0B 3 -9,-2.5 -9,-2.9 -2,-0.3 2,-0.6 -0.983 19.0-136.5-136.6 145.8 31.4 -47.3 6.3 33 70 A Y E -D 22 0B 26 22,-0.4 8,-2.7 -2,-0.3 2,-0.5 -0.933 15.5-156.5-105.3 123.0 29.7 -48.6 9.5 34 71 A I E -DE 21 40B 0 -13,-3.2 -13,-2.0 -2,-0.6 6,-0.2 -0.880 17.4-140.7 -99.3 125.0 27.9 -52.0 9.1 35 72 A N > - 0 0 43 4,-2.7 3,-2.0 -2,-0.5 -15,-1.6 -0.060 29.8 -91.4 -80.8 179.9 25.1 -52.5 11.6 36 73 A S T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -17,-0.2 -2,-0.0 0.741 127.5 55.8 -63.9 -24.0 24.0 -55.5 13.6 37 74 A D T 3 S- 0 0 72 2,-0.2 -1,-0.3 -18,-0.0 3,-0.1 0.373 120.5-110.7 -87.0 1.7 21.6 -56.4 10.8 38 75 A G S < S+ 0 0 6 -3,-2.0 -28,-0.5 1,-0.3 2,-0.3 0.419 79.4 122.8 86.1 2.0 24.5 -56.4 8.3 39 76 A R B -B 9 0A 100 -30,-0.1 -4,-2.7 -5,-0.1 -1,-0.3 -0.733 65.6-108.0-101.8 145.5 23.4 -53.2 6.5 40 77 A Y B -E 34 0B 46 -32,-1.8 -6,-0.2 -2,-0.3 2,-0.2 -0.388 30.6-121.1 -70.2 142.1 25.4 -50.0 6.1 41 78 A S + 0 0 1 -8,-2.7 -8,-0.3 14,-0.1 2,-0.3 -0.566 38.0 171.4 -74.1 144.8 24.4 -46.9 8.1 42 79 A Q + 0 0 59 -2,-0.2 11,-0.2 12,-0.1 10,-0.2 -0.982 55.9 13.3-156.1 151.9 23.5 -43.9 6.1 43 80 A N S S+ 0 0 90 8,-0.9 2,-0.3 9,-0.4 9,-0.2 0.854 112.1 83.9 51.6 40.0 22.0 -40.4 6.7 44 81 A E E S-F 51 0C 84 7,-1.5 7,-3.0 8,-0.1 2,-0.2 -0.978 78.1 -99.3-161.5 165.0 22.6 -41.0 10.4 45 82 A W E -F 50 0C 49 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.613 16.2-169.1 -92.0 149.0 25.1 -40.8 13.2 46 83 A H E > -F 49 0C 59 3,-3.0 3,-2.2 -2,-0.2 2,-0.2 -0.854 65.4 -63.7-133.1 102.0 27.1 -43.6 14.8 47 84 A G T 3 S- 0 0 62 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 -0.393 121.9 -8.2 60.2-122.9 28.7 -42.3 18.0 48 85 A N T 3 S+ 0 0 72 -2,-0.2 32,-1.9 -3,-0.1 2,-0.3 0.457 125.1 82.4 -81.2 -0.9 31.1 -39.5 17.1 49 86 A Y E < -F 46 0C 61 -3,-2.2 -3,-3.0 30,-0.2 2,-0.5 -0.770 63.1-147.1-115.5 150.1 30.8 -40.2 13.3 50 87 A Y E -F 45 0C 27 28,-0.4 8,-3.0 -2,-0.3 2,-0.6 -0.967 8.8-151.7-116.8 128.0 28.2 -39.2 10.6 51 88 A L E -FG 44 57C 0 -7,-3.0 -7,-1.5 -2,-0.5 -8,-0.9 -0.877 19.4-147.8 -99.7 119.0 27.4 -41.5 7.7 52 89 A K > - 0 0 57 4,-3.3 3,-2.5 -2,-0.6 -9,-0.4 -0.032 40.9 -58.5 -74.9 178.3 26.3 -39.5 4.6 53 90 A S G > S+ 0 0 82 1,-0.3 3,-0.5 -11,-0.2 -1,-0.2 -0.403 131.9 25.8 -56.0 130.8 23.9 -40.5 1.9 54 91 A G G 3 S- 0 0 21 1,-0.2 -1,-0.3 -3,-0.1 -12,-0.1 0.373 128.9 -83.2 89.4 -6.2 25.2 -43.8 0.4 55 92 A G G < S+ 0 0 0 -3,-2.5 -22,-0.4 1,-0.3 -1,-0.2 0.189 79.1 148.9 101.7 -16.9 27.0 -44.6 3.6 56 93 A Y < - 0 0 81 -3,-0.5 -4,-3.3 -5,-0.2 2,-0.3 -0.298 49.9-120.8 -59.7 126.5 30.2 -42.6 3.2 57 94 A M B -G 51 0C 10 -26,-2.2 -6,-0.2 -6,-0.2 -26,-0.2 -0.516 29.2-118.0 -66.1 128.5 31.7 -41.4 6.5 58 95 A A + 0 0 0 -8,-3.0 2,-0.3 -2,-0.3 -8,-0.3 -0.420 39.9 174.2 -65.6 142.0 31.9 -37.6 6.6 59 96 A Q - 0 0 63 -2,-0.1 17,-0.2 3,-0.1 16,-0.2 -0.968 59.3 -2.2-154.0 134.7 35.5 -36.3 7.0 60 97 A N S S+ 0 0 98 15,-1.5 2,-0.3 14,-0.5 15,-0.2 0.910 109.3 102.5 50.8 48.1 36.9 -32.8 6.9 61 98 A E E S-H 74 0D 56 13,-1.6 13,-2.7 14,-0.1 2,-0.2 -0.998 72.3-107.0-160.0 155.8 33.5 -31.3 6.2 62 99 A W E -H 73 0D 70 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.583 29.2-171.4 -78.5 143.2 30.4 -29.5 7.4 63 100 A I E -H 72 0D 23 9,-2.7 9,-2.6 -2,-0.2 2,-0.6 -0.999 13.0-151.0-131.8 134.4 27.1 -31.4 7.8 64 101 A Y E -H 71 0D 116 -2,-0.4 2,-0.7 7,-0.2 7,-0.2 -0.937 12.6-159.0-101.7 120.1 23.8 -29.8 8.5 65 102 A D E >> -H 70 0D 8 5,-2.7 5,-1.7 -2,-0.6 4,-1.2 -0.878 7.2-163.6-102.6 115.1 21.5 -32.2 10.5 66 103 A S T 45S+ 0 0 86 -2,-0.7 -1,-0.1 1,-0.2 5,-0.1 0.695 88.3 57.5 -72.6 -21.2 17.8 -31.3 10.2 67 104 A N T 45S+ 0 0 121 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.912 116.9 33.1 -72.9 -44.1 16.9 -33.4 13.2 68 105 A Y T 45S- 0 0 114 2,-0.2 -2,-0.2 -3,-0.0 -1,-0.2 0.589 102.6-135.9 -83.8 -11.3 19.2 -31.5 15.5 69 106 A K T <5 + 0 0 146 -4,-1.2 2,-0.3 1,-0.2 -3,-0.2 0.940 67.1 104.4 52.4 51.5 18.6 -28.3 13.6 70 107 A S E - 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